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Piperazinone

Piperazinone structure

CAS No:
5625-67-2
Formula:
C4H8N2O
Chemical Name:
Piperazinone
Synonyms:
2-Piperazinone;Piperazinone;2(1H)-Pyrazinone,tetrahydro-;2-Ketopiperazine;2-Oxopiperazine;Piperazine-2-one;Oxopiperazine;NSC 27441;3-Oxopiperazine;Piperazin-2-one;JKF 011;3,4,5,6-Tetrahydropyrazin-2-ol;1228675-32-8
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Description

solid

Piperazinone Basic Attributes

Molecular Weight：

100.12

Exact Mass：

100.12

EC Number：

629-162-6

NSC Number：

27441

DSSTox ID：

DTXSID10282698

HScode：

2933599090

Characteristics

PSA：

41.1

XLogP3：

-1.1

Appearance：

White to tan Crystalline Powder

Density：

1.1±0.1 g/cm3

Melting Point：

136 °C

Boiling Point：

165 °C @ Press: 5 Torr

Flash Point：

166.3±26.1 °C

Refractive Index：

1.445

Safety Information

Packing level：

III

Hazard category：

Transport codes：

1759

wgk germany：

hazard class code：

36/37/38-43

safety instructions：

26-36/37

Marks：

Stability/Shelf Life：

Stable, but may be light and moisture sensitive. Incompatible with oxidizing agents.

Precautionary statement(s)：

P261-P280-P305 + P351 + P338

Hazard Statements：

H315-H317-H319-H335

GHS Classification：

|Danger|H314 (11.76%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]|P260, P261, P264, P271, P272, P280, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 51 companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Piperazinone Use and Manufacturing

2-(Oxo-piperazine: A solution of ethyl chloroacetate (4.9 g, 40 mmol) in 40 mL of absolute ethanol was slowly added dropwise over a period of 3.5 h at ambient temperature to ethylenediamine (24 g, 400 mmol) in 100 mL of absolute ethanol. The reaction mixture was allowed to stand for 2 h after addition was completed. Sodium ethoxide (15 mL, 40 mmol, 21 wt. percent solution in denatured ethylalcohol) was added. The precipitated sodium chloride was filtered off, the solvent was removed by evaporation and 40 mL of DMF was added to the resultant red oil. The reaction mixture was allowed to stir for 24 h at ambient temperature and then heated at about 60° to 70° C. while removing the volatile materials with NGeneral procedure: A solution of amine (0.3 mmol in 4.0 mL EtTo a solution of ethyl 2-bromoacetate (1.67 g, 10 mmol) in ethanol (10 mL) was slowly added dropwise a solution of 1, 2-ethanediamine (6.01 g, 100 mmol) in ethanol (25 mL) at room temperature The reaction mixture was stirred at room temperature for 2 hours, Sodium ethoxide (680.5 mg, 10 mmol) was added and stirring was continued at room temperature overnight. The crude product was purified by column chromatography (dichloromethane / methanol / aqueous ammonia (v / v / v) = 9/1/1) and recrystallized from acetone to give a yellow solid (0.8 g, 79.84percent ).A solution of ethyl chloroacetate (4.9g, 40 mmol) in 40 mL of absolute ethanol was slowly added dropwise over a period of 3.5 h at ambient temperature to ethylenediamine (24g, 400 mmol) in 100 mL of absolute ethanol. The reaction mixture was allowed to stand for 2 h after addition was completed. Sodium ethoxide (15 mL, 40 mmol, 21WT. percent solution in denatured ethylalcohol) was added. The precipitated sodium chloride was filtered off, the solvent was removed by evaporation and 40 mL of DMF was added to the resultant red oil. The reaction mixture was allowed to stir for 24 h at ambient temperature and then heated at about 60 to 70C while removing the volatile materials with N2 gas. The resultant yellow solid was applied to silica gel column for separation. The crude product (3.3g, 33 mmol, 82percent) was obtained by elution with a solvent mixture (CHCL3 : MeOH: NH40H/9 : 1: 0.1). This crude yellow solid was used for next synthesis without further purification. Recrystalization three times from acetone gave well-defined, pure-white CRYSTALS. IH NMR (CDC13) : 8 1.70 (1H, br s), 3.03 (2H, t, J=5.4), 3. 37 (2H, td, J=2.3, 5.4), 3.52 (2H, s), 6.54 (1H, br s). 13C NMR (CDC13) : 8 42. 31, 43.05, 49.83, 170.00. mp: 132-134 (uncorr. ) [lit. ] mp: 136 (CORR.) (American Chemical Society Journal, 62 (1940) 12Q2-1204.)A. A. A. A. A. A. Step 3: Reference Example 94

Computed Properties

Molecular Weight:100.12
XLogP3:-1.1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Exact Mass:100.063662883
Monoisotopic Mass:100.063662883
Topological Polar Surface Area:41.1
Heavy Atom Count:7
Complexity:81.8
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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